Effect of chlorination on the TlBr band edges for improved room temperature radiation detectors: Effect of chlorination on the TlBr band edges for radiation detectors

Varley, J. B.; Conway, A. M.; Voss, L. F.; Swanberg, E.; Graff, R. T.; Nikolic, R. J.; Payne, S. A.; Lordi, V.; Nelson, A. J.

doi:10.1002/pssb.201451662

Effect of chlorination on the TlBr band edges for improved room temperature radiation detectors: Effect of chlorination on the TlBr band edges for radiation detectors

Journal Article · Mon Feb 09 00:00:00 EST 2015 · Physica Status Solidi B. Basic Solid State Physics

DOI:https://doi.org/10.1002/pssb.201451662· OSTI ID:1418904

Varley, J. B. ^[1]; Conway, A. M. ^[1]; Voss, L. F. ^[1]; Swanberg, E. ^[1]; Graff, R. T. ^[1]; Nikolic, R. J. ^[1]; Payne, S. A. ^[1]; Lordi, V. ^[1]; Nelson, A. J. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Thallium bromide (TlBr) crystals subjected to hydrochloric acid (HCl) chemical treatments have been shown to advantageously affect device performance and longevity in TlBr-based room temperature radiation detectors, yet the exact mechanisms of the improvements remain poorly understood. Here in this paper, we investigate the influence of several HCl chemical treatments on device-grade TlBr and describe the changes in the composition and electronic structure of the surface. Composition analysis and depth profiles obtained from secondary ion mass spectrometry (SIMS) identify the extent to which each HCl etch condition affects the detector surface region and forms of a graded TlBr/TlBr_1-xCL_x surface heterojunction. Using a combination of X-ray photoemission spectroscopy (XPS) and hybrid density functional calculations, we are able to determine the valence band offsets, band gaps, and conduction band offsets as a function of Cl content over the entire composition range of TIBr_1-xC1_X. This study establishes a strong correlation between device process conditions, surface chemistry, and electronic structure with the goal of further optimizing the long-term stability and radiation response of TlBr-based detectors.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1418904

Report Number(s):: LLNL-JRNL--661938

Journal Information:: Physica Status Solidi B. Basic Solid State Physics, Journal Name: Physica Status Solidi B. Basic Solid State Physics Journal Issue: 6 Vol. 252; ISSN 0370-1972

Publisher:: Wiley-BlackwellCopyright Statement

Country of Publication:: United States

Language:: English

References (36)

X-ray photoelectron spectroscopy of thallium halide valence bands Porte, L.; Tranquard, A. Chemical Physics Letters, Vol. 56, Issue 3 https://doi.org/10.1016/0009-2614(78)89017-4	journal	June 1978
Spectroscopie photoelectronique ESCA (XPS) de chalcogenures de thallium Porte, L.; Tranquard, A. Journal of Solid State Chemistry, Vol. 35, Issue 1 https://doi.org/10.1016/0022-4596(80)90463-6	journal	November 1980
The epitaxial growth of thallium on copper (100): A study by LEED, AES, UPS and EELS Binns, C.; Norris, C. Surface Science, Vol. 115, Issue 2 https://doi.org/10.1016/0039-6028(82)90417-4	journal	March 1982
The epitaxial growth of thallium on copper (100): A study by LEED, AES, UPS and EELS Binns, C.; Norris, C. Surface Science Letters, Vol. 115, Issue 2 https://doi.org/10.1016/0167-2584(82)90309-7	journal	March 1982
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
First-principles study of constitutional point defects in B2 NiAl using special quasirandom structures Jiang, Chao; Chen, Long-Qing; Liu, Zi-Kui Acta Materialia, Vol. 53, Issue 9 https://doi.org/10.1016/j.actamat.2005.02.026	journal	May 2005
First-principles study of ternary bcc alloys using special quasi-random structures Jiang, Chao Acta Materialia, Vol. 57, Issue 16 https://doi.org/10.1016/j.actamat.2009.06.026	journal	September 2009
Point defects in Cd(Zn)Te and TlBr: Theory Lordi, Vincenzo Journal of Crystal Growth, Vol. 379 https://doi.org/10.1016/j.jcrysgro.2013.03.003	journal	September 2013
Investigation of pixelated TlBr gamma-ray spectrometers with the depth-sensing technique Hitomi, Keitaro; Onodera, Toshiyuki; Shoji, Tadayoshi Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 591, Issue 1 https://doi.org/10.1016/j.nima.2008.03.086	journal	June 2008
Universal alignment of hydrogen levels in semiconductors and insulators Van de Walle, Chris G. Physica B: Condensed Matter, Vol. 376-377 https://doi.org/10.1016/j.physb.2005.12.004	journal	April 2006
Universal alignment of hydrogen levels in semiconductors, insulators and solutions Van de Walle, Chris G.; Neugebauer, J. Nature, Vol. 423, Issue 6940 https://doi.org/10.1038/nature01665	journal	June 2003
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors Nelson, A. J.; Voss, L. F.; Beck, P. R. Journal of Applied Physics, Vol. 113, Issue 14 https://doi.org/10.1063/1.4801793	journal	April 2013
Energy-band alignment of II-VI/Zn ₃ P ₂ heterojunctions from x-ray photoemission spectroscopy Bosco, Jeffrey P.; Scanlon, David O.; Watson, Graeme W. Journal of Applied Physics, Vol. 113, Issue 20 https://doi.org/10.1063/1.4807646	journal	May 2013
Electrical properties of point defects in CdS and ZnS Varley, J. B.; Lordi, V. Applied Physics Letters, Vol. 103, Issue 10 https://doi.org/10.1063/1.4819492	journal	September 2013
Theoretical study of band offsets at semiconductor interfaces Van de Walle, Chris G.; Martin, Richard M. Physical Review B, Vol. 35, Issue 15 https://doi.org/10.1103/PhysRevB.35.8154	journal	May 1987
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Experimental and theoretical study of the electronic structure of HgO and Tl 2 O 3 Glans, Per-Anders; Learmonth, Timothy; Smith, Kevin E. Physical Review B, Vol. 71, Issue 23 https://doi.org/10.1103/PhysRevB.71.235109	journal	June 2005
Core-level photoemission study of thallium adsorbed on a Si ( 111 ) − ( 7 × 7 ) surface: Valence state of thallium and the charge state of surface Si atoms Sakamoto, Kazuyuki; Eriksson, P. E. J.; Mizuno, Seigi Physical Review B, Vol. 74, Issue 7 https://doi.org/10.1103/PhysRevB.74.075335	journal	August 2006
Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations King, P. D. C.; Veal, T. D.; Schleife, A. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.205205	journal	May 2009
Tin dioxide from first principles: Quasiparticle electronic states and optical properties Schleife, A.; Varley, J. B.; Fuchs, F. Physical Review B, Vol. 83, Issue 3 https://doi.org/10.1103/PhysRevB.83.035116	journal	January 2011
Ionic current and polarization effect in TlBr Leão, Cedric Rocha; Lordi, Vincenzo Physical Review B, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevB.87.081202	journal	February 2013
Hydrogen Defect-Level Pinning in Semiconductors: The Muonium Equivalent Lichti, R. L.; Chow, K. H.; Cox, S. F. J. Physical Review Letters, Vol. 101, Issue 13 https://doi.org/10.1103/PhysRevLett.101.136403	journal	September 2008
Influence of crystalline surface quality on TlBr radiation detector performance Oliveira, I. B.; Costa, F. E.; Kiyohara, P. K. IEEE Transactions on Nuclear Science, Vol. 52, Issue 5 https://doi.org/10.1109/TNS.2005.856788	journal	October 2005
TlBr Gamma-Ray Spectrometers Using the Depth Sensitive Single Polarity Charge Sensing Technique Hitomi, Keitaro; Onodera, Toshiyuki; Shoji, Tadayoshi IEEE Transactions on Nuclear Science, Vol. 55, Issue 3 https://doi.org/10.1109/TNS.2008.924086	journal	June 2008
Polarization Phenomena in TlBr Detectors Hitomi, Keitaro; Kikuchi, Yohei; Shoji, Tadayoshi IEEE Transactions on Nuclear Science, Vol. 56, Issue 4 https://doi.org/10.1109/TNS.2009.2013349	journal	August 2009
Developing Larger TlBr Detectors—Detector Performance Kim, H.; Cirignano, L.; Churilov, A. IEEE Transactions on Nuclear Science, Vol. 56, Issue 3 https://doi.org/10.1109/TNS.2009.2014756	journal	June 2009
Thallium Bromide Nuclear Radiation Detector Development Churilov, Alexei V.; Ciampi, Guido; Kim, Hadong IEEE Transactions on Nuclear Science, Vol. 56, Issue 4 https://doi.org/10.1109/TNS.2009.2021424	journal	August 2009
Characterization of ${\rm TlBr}_{\rm x}{\rm Cl}_{1\mathchar"702D {\rm x}}$ Crystals for Radiation Detectors Onodera, Toshiyuki; Hitomi, Keitaro; Onodera, Chikara IEEE Transactions on Nuclear Science, Vol. 59, Issue 4 https://doi.org/10.1109/TNS.2012.2200504	journal	August 2012
Fabrication Methodology of Enhanced Stability Room Temperature TlBr Gamma Detectors Conway, A. M.; Voss, L. F.; Nelson, A. J. IEEE Transactions on Nuclear Science, Vol. 60, Issue 2 https://doi.org/10.1109/TNS.2013.2252363	journal	April 2013
Polarization phenomena in TlBr detectors Hitomi, Keitaro; Kikuchi, Yohei; Shoji, Tadayoshi 2008 IEEE Nuclear Science Symposium and Medical Imaging conference (2008 NSS/MIC), 2008 IEEE Nuclear Science Symposium Conference Record https://doi.org/10.1109/nssmic.2008.4775149	conference	October 2008
Thallium bromide nuclear radiation detector development Churilov, Alexei V.; Ciampi, Guido; Kim, Hadong 2008 IEEE Nuclear Science Symposium and Medical Imaging conference (2008 NSS/MIC), 2008 IEEE Nuclear Science Symposium Conference Record https://doi.org/10.1109/nssmic.2008.4775150	conference	October 2008

Cited By (1)

Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics Varley, J. B.; Lordi, V.; He, X. Physical Review Materials, Vol. 1, Issue 2 https://doi.org/10.1103/physrevmaterials.1.025403	journal	July 2017

Similar Records

X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

Journal Article · Fri Jan 11 19:00:00 EST 2013 · Journal of Applied Physics · OSTI ID:1240070

Selective surface treatment of thallium bromide (TLBR)-based detectors to improve longevity and/or restore operational capacity thereof

Patent · Thu Jul 10 00:00:00 EDT 2014 · OSTI ID:1462204

Performance characterization of 5×5×12 mm³ virtual Frisch-grid TlBr detectors

Journal Article · Thu Apr 10 20:00:00 EDT 2025 · Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment · OSTI ID:2566986

Related Subjects

36 MATERIALS SCIENCE
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY
X-ray photoemission spectroscopy
density functional theory
radiation detector
surface treatment
thallium halide

Effect of chlorination on the TlBr band edges for improved room temperature radiation detectors: Effect of chlorination on the TlBr band edges for radiation detectors

Citation Formats

References (36)

Cited By (1)

Similar Records

Related Subjects